Synthesis and Characterization of β-Diketimine Schiff Base Complexes with Ni(II) and Zn(II) Ions: Experimental and Theoretical Study

Table 4

Selected bond lengths and bond angles calculated at the M062x method with the 6-31G(d) basis set for complexes 2 and 3.

Ni(II) β-diketimine (2)		Zn(II) β-diketimine (3)
Bond length (A°)
1C-2C	1.436	1C-2C	1.412
2C-3C	1.430	2C-3C	1.401
1C-6N	1.321	1C-7N	1.327
3C-5N	1.330	3C-6N	1.332
3C-16C	1.520	3C-32C	1.515
1C-20C	1.518	1C-28C	1.516
24C-5N	1.408	8C-6N	1.399
34C-6N	1.410	18C-7N	1.416
Ni-5N	1.877	Zn-6N	1.998
Ni-6N	1.878	Zn-7N	1.979
Ni-Cl	2.182	Zn-Cl	2.231
Ni-O	1.845	Zn-O	2.119
Bond angle (°)
6N-1C-20C	119.91	7N-1C-28C	120.32
5N-3C-16C	120.05	6N-3C-32C	120.10
5N-3C-2C	123.78	6N-3C-2C	123.58
6N-1C-2C	123.11	7N-1C-2C	123.96
1C-6N-34C	117.01	1C-7N-18C	121.71
3C-5N-24C	117.14	3C-6N-8C	122.00
6N-Ni-Cl	172.04	7N-Zn-Cl	121.77
5N-Ni-Cl	96.06	6N-Zn-Cl	123.01
O-Ni-Cl	88.05	O-Zn-Cl	102.65
O-Ni-5N	173.52	O-Zn-6N	96.28
O-Ni-6N	89.88	O-Zn-7N	111.70
5N-Ni-6N	93.50	6N-Zn-7N	99.02